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15285-15-1 molecular structure
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3-chloro-5-methyl-1H-1,2,4-triazole

ChemBase ID: 57539
Molecular Formular: C3H4ClN3
Molecular Mass: 117.53696
Monoisotopic Mass: 117.00937482
SMILES and InChIs

SMILES:
c1(nc(n[nH]1)Cl)C
Canonical SMILES:
Clc1n[nH]c(n1)C
InChI:
InChI=1S/C3H4ClN3/c1-2-5-3(4)7-6-2/h1H3,(H,5,6,7)
InChIKey:
AEDKVRCTAMEXHJ-UHFFFAOYSA-N

Cite this record

CBID:57539 http://www.chembase.cn/molecule-57539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-5-methyl-1H-1,2,4-triazole
IUPAC Traditional name
3-chloro-5-methyl-1H-1,2,4-triazole
Synonyms
3-Chloro-5-methyl-1H-1,2,4-triazole
CAS Number
15285-15-1
MDL Number
MFCD09702464
MFCD01451378
PubChem SID
162062302
PubChem CID
139923

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 139923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.228946  H Acceptors
H Donor LogD (pH = 5.5) 0.6202323 
LogD (pH = 7.4) 0.47166786  Log P 0.6225252 
Molar Refractivity 28.8588 cm3 Polarizability 10.134519 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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